tert-butyl 2-(2-diethoxyphosphorylethoxymethyl)pyrrolidine-1-carboxylate

C16H32NO6P — CID 175441396

IUPACtert-butyl 2-(2-diethoxyphosphorylethoxymethyl)pyrrolidine-1-carboxylate
SMILESCCOP(=O)(CCOCC1CCCN1C(=O)OC(C)(C)C)OCC
InChIInChI=1S/C16H32NO6P/c1-6-21-24(19,22-7-2)12-11-20-13-14-9-8-10-17(14)15(18)23-16(3,4)5/h14H,6-13H2,1-5H3
InChIKeyGQKIZUMLBFLYEM-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.67
Rot. Bonds9

About tert-butyl 2-(2-diethoxyphosphorylethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl 2-(2-diethoxyphosphorylethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 175441396) has the molecular formula C16H32NO6P and a molecular weight of 365.41 g/mol. Its IUPAC name is tert-butyl 2-(2-diethoxyphosphorylethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-diethoxyphosphorylethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID175441396
Molecular FormulaC16H32NO6P
Molecular Weight365.41 g/mol
Exact Mass365.20
IUPAC Nametert-butyl 2-(2-diethoxyphosphorylethoxymethyl)pyrrolidine-1-carboxylate
SMILESCCOP(=O)(CCOCC1CCCN1C(=O)OC(C)(C)C)OCC
InChIInChI=1S/C16H32NO6P/c1-6-21-24(19,22-7-2)12-11-20-13-14-9-8-10-17(14)15(18)23-16(3,4)5/h14H,6-13H2,1-5H3
InChIKeyGQKIZUMLBFLYEM-UHFFFAOYSA-N
XLogP3.67
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl 2-(2-diethoxyphosphorylethoxymethyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-(methylsulfanyloxymethyl)pyrrolidine-1-carboxylate
CID 70884119
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl 2-[(2-ethoxyethylamino)methyl]pyrrolidine-1-carboxylate
CID 106636992
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl 2-(cyclohexyloxymethyl)pyrrolidine-1-carboxylate
CID 22001447
tert-butyl 2-(aminooxymethyl)piperidine-1-carboxylate
CID 82040400
tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 13113449
tert-butyl (2R)-2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 96581061
tert-butyl 2-ethoxypyrrolidine-1-carboxylate
CID 11171930

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-diethoxyphosphorylethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-diethoxyphosphorylethoxymethyl)pyrrolidine-1-carboxylate (CID 175441396) is tert-butyl 2-(2-diethoxyphosphorylethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-diethoxyphosphorylethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-diethoxyphosphorylethoxymethyl)pyrrolidine-1-carboxylate is CCOP(=O)(CCOCC1CCCN1C(=O)OC(C)(C)C)OCC.
What is the InChIKey of tert-butyl 2-(2-diethoxyphosphorylethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is GQKIZUMLBFLYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32NO6P/c1-6-21-24(19,22-7-2)12-11-20-13-14-9-8-10-17(14)15(18)23-16(3,4)5/h14H,6-13H2,1-5H3.
What are the key properties of tert-butyl 2-(2-diethoxyphosphorylethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(2-diethoxyphosphorylethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 365.41 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-diethoxyphosphorylethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175441396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).